RE9
概要
| 表記: | 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID |
| 組成式: | C20 H28 O2 |
| 電荷: | 0 |
| 化学式量: | 300.435 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid |
| OpenEye OEToolkits | 1.5.0 | (2E,4E)-3-methyl-6-[(2R)-2,7,7-trimethyl-3-methylidene-1,4,5,6-tetrahydroinden-2-yl]hexa-2,4-dienoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(O)\C=C(\C=C\CC1(C(/C2=C(C1)C(CCC2)(C)C)=C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(/C=C/C[C@]1(C)CC2=C(CCCC2(C)C)C1=C)=C\C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C=CC[C]1(C)CC2=C(CCCC2(C)C)C1=C)=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C\C(=C/C(=O)O)\C=C\C[C@@]1(CC2=C(C1=C)CCCC2(C)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CC(=O)O)C=CCC1(CC2=C(C1=C)CCCC2(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | HEVXQLBAMFMFKU-IAZPEVBMSA-N |
